REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dh3_1_C DATA FIRST_RESID 285 DATA SEQUENCE KREVRLMKNR EAARESRRKK KEYVKSLENR VAVLENQNKT LIEELKALKD DATA SEQUENCE LYSHK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 285 K HA 0.000 nan 4.320 nan 0.000 0.191 285 K C 0.000 176.599 176.600 -0.001 0.000 0.988 285 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 285 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 286 R N 1.625 122.125 120.500 -0.001 0.000 2.105 286 R HA 0.033 4.373 4.340 -0.000 0.000 0.214 286 R C 1.780 178.079 176.300 -0.001 0.000 1.091 286 R CA 1.478 57.577 56.100 -0.001 0.000 1.007 286 R CB 0.150 30.450 30.300 -0.001 0.000 0.912 286 R HN 0.677 nan 8.270 nan 0.000 0.450 287 E N 0.408 120.608 120.200 -0.001 0.000 2.219 287 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 287 E C 1.566 178.166 176.600 -0.001 0.000 0.998 287 E CA 1.295 57.694 56.400 -0.001 0.000 0.818 287 E CB 0.089 29.788 29.700 -0.001 0.000 0.741 287 E HN 0.163 nan 8.360 nan 0.000 0.477 288 V N 2.017 121.930 119.914 -0.001 0.000 2.302 288 V HA -0.218 3.902 4.120 -0.000 0.000 0.243 288 V C 2.552 178.645 176.094 -0.001 0.000 1.036 288 V CA 1.969 64.269 62.300 -0.001 0.000 1.020 288 V CB -0.469 31.353 31.823 -0.001 0.000 0.657 288 V HN 0.402 nan 8.190 nan 0.000 0.453 289 R N -0.099 120.400 120.500 -0.001 0.000 2.170 289 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 289 R C 2.132 178.431 176.300 -0.002 0.000 1.145 289 R CA 1.431 57.530 56.100 -0.002 0.000 0.984 289 R CB -0.822 29.477 30.300 -0.002 0.000 0.869 289 R HN 0.328 nan 8.270 nan 0.000 0.455 290 L N 1.479 122.702 121.223 -0.002 0.000 1.988 290 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 290 L C 2.625 179.495 176.870 -0.001 0.000 1.071 290 L CA 1.750 56.589 54.840 -0.001 0.000 0.744 290 L CB -0.984 41.074 42.059 -0.001 0.000 0.893 290 L HN 0.255 nan 8.230 nan 0.000 0.433 291 M N -0.842 118.758 119.600 -0.001 0.000 2.089 291 M HA -0.315 4.165 4.480 -0.000 0.000 0.257 291 M C 2.203 178.502 176.300 -0.001 0.000 1.071 291 M CA 1.796 57.095 55.300 -0.001 0.000 1.096 291 M CB -0.547 32.053 32.600 -0.001 0.000 1.330 291 M HN 0.207 nan 8.290 nan 0.000 0.403 292 K N 0.266 120.665 120.400 -0.002 0.000 1.978 292 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 292 K C 1.734 178.332 176.600 -0.002 0.000 1.049 292 K CA 1.731 58.017 56.287 -0.002 0.000 0.939 292 K CB -0.663 31.836 32.500 -0.002 0.000 0.721 292 K HN 0.455 nan 8.250 nan 0.000 0.441 293 N N 0.897 119.595 118.700 -0.002 0.000 2.184 293 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 293 N C 1.869 177.377 175.510 -0.003 0.000 1.011 293 N CA 1.122 54.170 53.050 -0.003 0.000 0.867 293 N CB 0.125 38.610 38.487 -0.003 0.000 0.993 293 N HN 0.139 nan 8.380 nan 0.000 0.433 294 R N 0.870 121.369 120.500 -0.002 0.000 2.109 294 R HA -0.078 4.261 4.340 -0.000 0.000 0.227 294 R C 2.198 178.497 176.300 -0.001 0.000 1.132 294 R CA 1.537 57.636 56.100 -0.001 0.000 0.907 294 R CB -0.248 30.052 30.300 -0.001 0.000 0.825 294 R HN 0.238 nan 8.270 nan 0.000 0.432 295 E N 0.243 120.443 120.200 -0.001 0.000 2.136 295 E HA -0.314 4.036 4.350 -0.000 0.000 0.202 295 E C 1.886 178.485 176.600 -0.001 0.000 1.019 295 E CA 1.550 57.949 56.400 -0.001 0.000 0.819 295 E CB -0.353 29.346 29.700 -0.001 0.000 0.739 295 E HN 0.431 nan 8.360 nan 0.000 0.458 296 A N 1.704 124.523 122.820 -0.002 0.000 1.848 296 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 296 A C 2.523 180.105 177.584 -0.004 0.000 1.220 296 A CA 3.012 55.047 52.037 -0.003 0.000 0.645 296 A CB -1.200 17.797 19.000 -0.004 0.000 0.842 296 A HN 0.340 nan 8.150 nan 0.000 0.451 297 A N -0.962 121.856 122.820 -0.004 0.000 1.971 297 A HA -0.302 4.018 4.320 -0.000 0.000 0.222 297 A C 2.253 179.836 177.584 -0.002 0.000 1.182 297 A CA 2.235 54.270 52.037 -0.004 0.000 0.649 297 A CB -0.618 18.380 19.000 -0.003 0.000 0.818 297 A HN 0.598 nan 8.150 nan 0.000 0.458 298 R N -0.960 119.539 120.500 -0.001 0.000 2.082 298 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 298 R C 2.261 178.562 176.300 0.001 0.000 1.136 298 R CA 1.582 57.683 56.100 0.001 0.000 0.935 298 R CB -0.311 29.990 30.300 0.001 0.000 0.842 298 R HN 0.525 nan 8.270 nan 0.000 0.430 299 E N 0.228 120.428 120.200 0.000 0.000 2.049 299 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 299 E C 1.857 178.457 176.600 -0.000 0.000 1.007 299 E CA 1.529 57.930 56.400 0.001 0.000 0.809 299 E CB -0.694 29.005 29.700 -0.001 0.000 0.749 299 E HN 0.191 nan 8.360 nan 0.000 0.450 300 S N -0.026 115.672 115.700 -0.004 0.000 2.440 300 S HA -0.187 4.283 4.470 -0.000 0.000 0.240 300 S C 1.873 176.470 174.600 -0.004 0.000 1.014 300 S CA 1.204 59.400 58.200 -0.007 0.000 0.980 300 S CB 0.019 63.213 63.200 -0.010 0.000 0.775 300 S HN 0.165 nan 8.310 nan 0.000 0.499 301 R N -0.155 120.346 120.500 0.001 0.000 2.090 301 R HA 0.216 4.556 4.340 -0.000 0.000 0.219 301 R C 2.733 179.040 176.300 0.012 0.000 1.100 301 R CA 0.321 56.424 56.100 0.006 0.000 0.991 301 R CB -0.222 30.081 30.300 0.006 0.000 0.893 301 R HN 0.298 nan 8.270 nan 0.000 0.443 302 R N 1.315 121.822 120.500 0.012 0.000 2.136 302 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 302 R C 1.949 178.265 176.300 0.026 0.000 1.131 302 R CA 1.949 58.059 56.100 0.016 0.000 0.937 302 R CB -0.245 30.063 30.300 0.013 0.000 0.863 302 R HN 0.037 nan 8.270 nan 0.000 0.435 303 K N 0.554 120.967 120.400 0.021 0.000 1.986 303 K HA -0.248 4.072 4.320 -0.000 0.000 0.230 303 K C 2.027 178.660 176.600 0.055 0.000 1.048 303 K CA 2.291 58.595 56.287 0.028 0.000 1.008 303 K CB -0.279 32.222 32.500 0.001 0.000 0.737 303 K HN 0.047 nan 8.250 nan 0.000 0.447 304 K N 0.604 121.026 120.400 0.037 0.000 2.107 304 K HA -0.309 4.010 4.320 -0.000 0.000 0.211 304 K C 2.151 178.822 176.600 0.117 0.000 1.049 304 K CA 2.091 58.421 56.287 0.071 0.000 0.927 304 K CB -0.151 32.373 32.500 0.039 0.000 0.714 304 K HN 0.093 nan 8.250 nan 0.000 0.452 305 K N 0.748 121.191 120.400 0.070 0.000 2.009 305 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 305 K C 1.903 178.544 176.600 0.068 0.000 1.049 305 K CA 1.759 58.082 56.287 0.059 0.000 0.929 305 K CB 0.088 32.609 32.500 0.036 0.000 0.714 305 K HN 0.178 nan 8.250 nan 0.000 0.440 306 E N -0.284 119.960 120.200 0.072 0.000 2.023 306 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 306 E C 1.913 178.575 176.600 0.103 0.000 1.003 306 E CA 1.584 58.026 56.400 0.070 0.000 0.809 306 E CB -0.517 29.223 29.700 0.066 0.000 0.755 306 E HN 0.509 nan 8.360 nan 0.000 0.449 307 Y N 1.504 121.804 120.300 -0.000 0.000 2.736 307 Y HA -0.152 4.398 4.550 -0.000 0.000 0.298 307 Y C 1.916 177.816 175.900 -0.000 0.000 1.156 307 Y CA 0.735 58.835 58.100 -0.000 0.000 1.384 307 Y CB 0.187 38.647 38.460 -0.000 0.000 0.976 307 Y HN -0.061 nan 8.280 nan 0.000 0.556 308 V N -0.465 119.477 119.914 0.047 0.000 2.949 308 V HA 0.013 4.133 4.120 -0.000 0.000 0.245 308 V C 2.178 178.214 176.094 -0.098 0.000 1.086 308 V CA 1.437 63.694 62.300 -0.071 0.000 1.097 308 V CB -0.115 31.727 31.823 0.031 0.000 0.762 308 V HN 0.305 nan 8.190 nan 0.000 0.470 309 K N 1.949 122.324 120.400 -0.042 0.000 1.987 309 K HA -0.204 4.116 4.320 -0.000 0.000 0.216 309 K C 2.367 178.927 176.600 -0.067 0.000 1.051 309 K CA 2.703 58.966 56.287 -0.039 0.000 0.942 309 K CB -0.711 31.780 32.500 -0.014 0.000 0.722 309 K HN 0.736 nan 8.250 nan 0.000 0.444 310 S N 1.074 116.729 115.700 -0.074 0.000 2.378 310 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 310 S C 2.027 176.550 174.600 -0.129 0.000 1.052 310 S CA 1.717 59.866 58.200 -0.085 0.000 1.084 310 S CB -0.980 62.161 63.200 -0.098 0.000 0.950 310 S HN 0.309 nan 8.310 nan 0.000 0.440 311 L N 1.723 122.812 121.223 -0.222 0.000 2.012 311 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 311 L C 2.965 179.759 176.870 -0.127 0.000 1.073 311 L CA 2.014 56.718 54.840 -0.227 0.000 0.748 311 L CB -1.001 40.850 42.059 -0.347 0.000 0.891 311 L HN 0.512 nan 8.230 nan 0.000 0.431 312 E N -0.188 119.949 120.200 -0.106 0.000 2.267 312 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 312 E C 1.624 178.192 176.600 -0.053 0.000 0.998 312 E CA 0.929 57.290 56.400 -0.065 0.000 0.830 312 E CB -0.102 29.570 29.700 -0.047 0.000 0.751 312 E HN 0.562 nan 8.360 nan 0.000 0.491 313 N N 0.940 119.607 118.700 -0.056 0.000 2.143 313 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 313 N C 1.576 177.062 175.510 -0.040 0.000 1.058 313 N CA 0.838 53.864 53.050 -0.040 0.000 0.860 313 N CB -0.619 37.847 38.487 -0.036 0.000 1.044 313 N HN -0.036 nan 8.380 nan 0.000 0.445 314 R N 0.615 121.088 120.500 -0.046 0.000 2.346 314 R HA -0.275 4.065 4.340 -0.000 0.000 0.244 314 R C 1.866 178.145 176.300 -0.035 0.000 1.074 314 R CA 2.786 58.861 56.100 -0.041 0.000 0.910 314 R CB -1.095 29.172 30.300 -0.056 0.000 0.970 314 R HN 0.268 nan 8.270 nan 0.000 0.432 315 V N -1.829 118.060 119.914 -0.040 0.000 2.287 315 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 315 V C 2.365 178.444 176.094 -0.025 0.000 1.053 315 V CA 2.053 64.334 62.300 -0.032 0.000 1.027 315 V CB -1.644 30.159 31.823 -0.034 0.000 0.646 315 V HN 0.557 nan 8.190 nan 0.000 0.447 316 A N 1.192 123.997 122.820 -0.025 0.000 1.859 316 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 316 A C 2.561 180.135 177.584 -0.017 0.000 1.198 316 A CA 3.042 55.068 52.037 -0.020 0.000 0.629 316 A CB -1.174 17.814 19.000 -0.019 0.000 0.830 316 A HN 0.969 nan 8.150 nan 0.000 0.446 317 V N 0.044 119.947 119.914 -0.018 0.000 2.332 317 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 317 V C 2.201 178.287 176.094 -0.014 0.000 1.055 317 V CA 2.331 64.622 62.300 -0.015 0.000 1.038 317 V CB -0.665 31.149 31.823 -0.016 0.000 0.651 317 V HN 0.511 nan 8.190 nan 0.000 0.450 318 L N -0.253 120.961 121.223 -0.016 0.000 2.046 318 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 318 L C 2.994 179.856 176.870 -0.012 0.000 1.077 318 L CA 2.119 56.951 54.840 -0.014 0.000 0.747 318 L CB -1.042 41.008 42.059 -0.015 0.000 0.896 318 L HN 0.408 nan 8.230 nan 0.000 0.432 319 E N 0.177 120.368 120.200 -0.014 0.000 2.130 319 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 319 E C 1.757 178.350 176.600 -0.010 0.000 0.998 319 E CA 1.086 57.478 56.400 -0.012 0.000 0.806 319 E CB -0.354 29.339 29.700 -0.013 0.000 0.738 319 E HN 0.583 nan 8.360 nan 0.000 0.459 320 N N 0.665 119.359 118.700 -0.010 0.000 2.006 320 N HA -0.242 4.498 4.740 -0.000 0.000 0.196 320 N C 2.016 177.521 175.510 -0.008 0.000 1.057 320 N CA 1.429 54.474 53.050 -0.009 0.000 0.853 320 N CB -0.032 38.450 38.487 -0.008 0.000 1.051 320 N HN 0.105 nan 8.380 nan 0.000 0.423 321 Q N 1.123 120.919 119.800 -0.008 0.000 1.968 321 Q HA -0.304 4.036 4.340 -0.000 0.000 0.216 321 Q C 1.830 177.825 176.000 -0.007 0.000 1.037 321 Q CA 2.248 58.047 55.803 -0.007 0.000 0.889 321 Q CB -0.427 28.307 28.738 -0.007 0.000 0.998 321 Q HN 0.368 nan 8.270 nan 0.000 0.417 322 N N -0.450 118.245 118.700 -0.008 0.000 2.242 322 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 322 N C 1.231 176.736 175.510 -0.008 0.000 1.005 322 N CA 1.520 54.566 53.050 -0.008 0.000 0.877 322 N CB 0.056 38.538 38.487 -0.009 0.000 0.983 322 N HN 0.283 nan 8.380 nan 0.000 0.439 323 K N -0.428 119.967 120.400 -0.008 0.000 2.128 323 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 323 K C 2.111 178.707 176.600 -0.008 0.000 1.050 323 K CA 1.195 57.477 56.287 -0.008 0.000 0.966 323 K CB -0.458 32.038 32.500 -0.008 0.000 0.759 323 K HN 0.254 nan 8.250 nan 0.000 0.454 324 T N 1.498 116.048 114.554 -0.007 0.000 2.737 324 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 324 T C 1.946 176.643 174.700 -0.006 0.000 1.040 324 T CA 0.939 63.036 62.100 -0.006 0.000 1.142 324 T CB -0.101 68.764 68.868 -0.005 0.000 0.861 324 T HN -0.100 nan 8.240 nan 0.000 0.456 325 L N 1.532 122.751 121.223 -0.006 0.000 1.989 325 L HA 0.061 4.401 4.340 -0.000 0.000 0.211 325 L C 2.620 179.486 176.870 -0.007 0.000 1.071 325 L CA 1.509 56.346 54.840 -0.006 0.000 0.749 325 L CB -1.510 40.546 42.059 -0.005 0.000 0.890 325 L HN 0.442 nan 8.230 nan 0.000 0.431 326 I N -0.517 120.048 120.570 -0.009 0.000 2.530 326 I HA -0.257 3.913 4.170 -0.000 0.000 0.257 326 I C 2.158 178.268 176.117 -0.012 0.000 1.179 326 I CA 1.484 62.776 61.300 -0.012 0.000 1.440 326 I CB -0.407 37.585 38.000 -0.013 0.000 1.087 326 I HN 0.485 nan 8.210 nan 0.000 0.440 327 E N 0.520 120.715 120.200 -0.009 0.000 2.112 327 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 327 E C 1.923 178.518 176.600 -0.008 0.000 0.979 327 E CA 0.691 57.086 56.400 -0.009 0.000 0.814 327 E CB 0.128 29.823 29.700 -0.007 0.000 0.762 327 E HN 0.570 nan 8.360 nan 0.000 0.460 328 E N 0.767 120.964 120.200 -0.006 0.000 2.013 328 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 328 E C 2.202 178.799 176.600 -0.005 0.000 1.018 328 E CA 1.017 57.415 56.400 -0.003 0.000 0.834 328 E CB -0.269 29.431 29.700 -0.001 0.000 0.770 328 E HN 0.150 nan 8.360 nan 0.000 0.459 329 L N 1.318 122.536 121.223 -0.008 0.000 2.357 329 L HA -0.233 4.107 4.340 -0.000 0.000 0.220 329 L C 2.248 179.105 176.870 -0.022 0.000 1.123 329 L CA 1.271 56.102 54.840 -0.015 0.000 0.782 329 L CB -0.078 41.969 42.059 -0.019 0.000 0.910 329 L HN 0.010 nan 8.230 nan 0.000 0.442 330 K N -0.080 120.310 120.400 -0.018 0.000 1.995 330 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 330 K C 2.048 178.638 176.600 -0.017 0.000 1.041 330 K CA 1.368 57.642 56.287 -0.022 0.000 0.942 330 K CB -0.472 32.017 32.500 -0.018 0.000 0.731 330 K HN 0.341 nan 8.250 nan 0.000 0.439 331 A N 1.692 124.507 122.820 -0.008 0.000 1.927 331 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 331 A C 2.294 179.884 177.584 0.010 0.000 1.185 331 A CA 1.661 53.697 52.037 -0.001 0.000 0.639 331 A CB -0.705 18.296 19.000 0.002 0.000 0.820 331 A HN 0.321 nan 8.150 nan 0.000 0.451 332 L N -0.695 120.537 121.223 0.014 0.000 2.046 332 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 332 L C 2.394 179.293 176.870 0.048 0.000 1.077 332 L CA 2.299 57.163 54.840 0.039 0.000 0.747 332 L CB -0.503 41.581 42.059 0.042 0.000 0.896 332 L HN 0.392 nan 8.230 nan 0.000 0.432 333 K N -0.352 120.043 120.400 -0.008 0.000 2.152 333 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 333 K C 1.938 178.524 176.600 -0.023 0.000 1.048 333 K CA 1.357 57.601 56.287 -0.071 0.000 0.933 333 K CB -0.339 32.105 32.500 -0.094 0.000 0.721 333 K HN 0.275 nan 8.250 nan 0.000 0.447 334 D N 0.342 120.741 120.400 -0.001 0.000 2.218 334 D HA -0.125 4.515 4.640 -0.000 0.000 0.204 334 D C 0.172 176.484 176.300 0.021 0.000 0.976 334 D CA 0.845 54.848 54.000 0.005 0.000 0.853 334 D CB 0.163 40.960 40.800 -0.004 0.000 0.939 334 D HN 0.298 nan 8.370 nan 0.000 0.481 335 L N -0.644 120.611 121.223 0.052 0.000 2.581 335 L HA 0.350 4.690 4.340 -0.000 0.000 0.241 335 L C -1.097 175.830 176.870 0.094 0.000 1.265 335 L CA -0.890 53.967 54.840 0.028 0.000 0.954 335 L CB -0.563 41.500 42.059 0.006 0.000 1.269 335 L HN -0.253 nan 8.230 nan 0.000 0.475 336 Y N 1.495 121.744 120.300 -0.085 0.000 2.531 336 Y HA 0.246 4.796 4.550 -0.000 0.000 0.347 336 Y C 1.556 177.470 175.900 0.023 0.000 1.024 336 Y CA 0.834 58.910 58.100 -0.040 0.000 1.306 336 Y CB 1.000 39.448 38.460 -0.020 0.000 1.149 336 Y HN 0.833 nan 8.280 nan 0.000 0.527 337 S N 1.790 117.019 115.700 -0.784 0.000 2.691 337 S HA -0.267 4.203 4.470 -0.000 0.000 0.262 337 S C 0.540 175.263 174.600 0.206 0.000 1.284 337 S CA 1.839 59.829 58.200 -0.350 0.000 1.372 337 S CB -1.269 61.861 63.200 -0.116 0.000 1.693 337 S HN 1.066 nan 8.310 nan 0.000 0.647 338 H N -1.870 117.103 119.070 -0.162 0.000 1.797 338 H HA 0.115 4.671 4.556 0.000 0.000 0.115 338 H C 0.002 175.319 175.328 -0.017 0.000 1.291 338 H CA 0.587 56.594 56.048 -0.070 0.000 0.419 338 H CB -1.047 28.678 29.762 -0.060 0.000 0.315 338 H HN 0.490 nan 8.280 nan 0.000 0.206 339 K N 0.000 119.891 120.400 -0.849 0.000 2.780 339 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 339 K CA 0.000 56.071 56.287 -0.361 0.000 0.838 339 K CB 0.000 32.323 32.500 -0.295 0.000 1.064 339 K HN 0.000 nan 8.250 nan 0.000 0.543